1-{2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)amino]ethyl}-4,6-dimethyl-1,2-dihydropyrimidin-2-one

• ChemBase ID: 818353
• Molecular Formular: C14H21N5O2
• Molecular Mass: 291.34884
• Monoisotopic Mass: 291.16952494
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNc1oc(nn1)C(C)(C)C
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCNc1nnc(o1)C(C)(C)C
• InChI: InChI=1S/C14H21N5O2/c1-9-8-10(2)19(13(20)16-9)7-6-15-12-18-17-11(21-12)14(3,4)5/h8H,6-7H2,1-5H3,(H,15,18)
• InChIKey: PEUFUXVLJDNASA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)amino]ethyl}-4,6-dimethyl-1,2-dihydropyrimidin-2-one
• IUPAC Traditional name: 1-{2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)amino]ethyl}-4,6-dimethylpyrimidin-2-one
• Synonyms: 1-{2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)amino]ethyl}-4,6-dimethylpyrimidin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.36298
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.89820457
• LogD (pH = 7.4): 0.89816236
• Log P: 0.8982073
• Molar Refractivity: 83.0959 cm^3
• Polarizability: 29.613283 Å^3
• Polar Surface Area: 83.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.49
• LOG S: -3.04
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 5